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Search term: OIYLTYTXMKZKCR-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2,3-DIHYDRO-1,4-BENZODIOXINE-5-CARBOXAMIDE | C9H9NO3

2,3-DIHYDRO-1,4-BENZODIOXINE-5-CARBOXAMIDE

  • Molecular FormulaC9H9NO3
  • Average mass179.173 Da
  • Monoisotopic mass179.058243 Da
  • ChemSpider ID2060067

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4-Benzodioxin-5-carboxamide, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1,4-benzodioxin-5-carboxamid [German] [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxine-5-carboxamide [French] [ACD/IUPAC Name]
2,3-DIHYDRO-1,4-BENZODIOXINE-5-CARBOXAMIDE [ACD/IUPAC Name]
2,3-Dihydrobenzo[b][1,4]dioxine-5-carboxamide
349550-81-8 [RN]
[349550-81-8] [RN]
2H,3H-benzo[e]1,4-dioxane-5-carboxamide
5-Carbamoyl-2,3-dihydro-1,4-benzodioxine, 5-Carbamoyl-1,4-benzodioxane, 2,3-(Ethylenedioxy)benzamide
5-Carbamoyl-2,3-dihydro-1,4-benzodioxine; 5-Carbamoyl-1,4-benzodioxane; 2,3-(Ethylenedioxy)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_004369 [DBID]
MFCD11053918 [DBID]
SDCCGMLS-0066169.P001 [DBID]
ZINC04271866 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 290.1±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 147.5±23.4 °C
    Index of Refraction: 1.585
    Molar Refractivity: 46.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 2.33
    ACD/KOC (pH 5.5): 63.74
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 2.33
    ACD/KOC (pH 7.4): 63.74
    Polar Surface Area: 62 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 137.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-006  (Modified Grain method)
    Subcooled liquid VP: 8.99E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.384e+004
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6029.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.413E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -9.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1362
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9489  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7603
   Biowin6 (MITI Non-Linear Model):   0.8478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0979
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.012 Pa (8.99E-005 mm Hg)
  Log Koa (Koawin est  ): 10.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00025 
       Octanol/air (Koa) model:  0.00312 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00896 
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.2 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9723 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.24
      Log Koc:  1.481 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.292E+008  hours   (9.548E+006 days)
    Half-Life from Model Lake :   2.5E+009  hours   (1.042E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.77e-005       7.79         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

    Click to predict properties on the Chemicalize site


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